(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

C13H27ClN2OS — CID 119322616

IUPAC(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(CC(C)C)C1.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-10(2)8-11-4-6-15(9-11)13(16)12(14)5-7-17-3;/h10-12H,4-9,14H2,1-3H3;1H/t11?,12-;/m0./s1
InChIKeyYHOZOVGNYHBXOX-MMFRDWCLSA-N
MW294.89 g/mol
LogP2.38
Rot. Bonds6

About (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 119322616) has the molecular formula C13H27ClN2OS and a molecular weight of 294.89 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID119322616
Molecular FormulaC13H27ClN2OS
Molecular Weight294.89 g/mol
Exact Mass294.15
IUPAC Name(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(CC(C)C)C1.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-10(2)8-11-4-6-15(9-11)13(16)12(14)5-7-17-3;/h10-12H,4-9,14H2,1-3H3;1H/t11?,12-;/m0./s1
InChIKeyYHOZOVGNYHBXOX-MMFRDWCLSA-N
XLogP2.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.89
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119322626
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119326955
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 103950968
(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
CID 124687908
(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 119338532
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (CID 119322616) is (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCC(CC(C)C)C1.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is YHOZOVGNYHBXOX-MMFRDWCLSA-N. The full InChI is InChI=1S/C13H26N2OS.ClH/c1-10(2)8-11-4-6-15(9-11)13(16)12(14)5-7-17-3;/h10-12H,4-9,14H2,1-3H3;1H/t11?,12-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 294.89 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119322616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).